CID 32039

1-aziridinepropionic acid, propyl ester

Structural Information

Molecular Formula

C₈H₁₅NO₂

SMILES

CCCOC(=O)CCN1CC1

InChI

InChI=1S/C8H15NO2/c1-2-7-11-8(10)3-4-9-5-6-9/h2-7H2,1H3

InChIKey

VTWAWMLOUJACQE-UHFFFAOYSA-N

Compound name

propyl 3-(aziridin-1-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 157.11028 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	158.11756	139.5
[M+Na]+	180.09950	148.0
[M-H]-	156.10300	142.5
[M+NH4]+	175.14410	154.5
[M+K]+	196.07344	146.3
[M+H-H2O]+	140.10754	132.6
[M+HCOO]-	202.10848	161.5
[M+CH3COO]-	216.12413	180.9
[M+Na-2H]-	178.08495	144.5
[M]+	157.10973	144.5
[M]-	157.11083	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe